GENERAL INFO

Title: 000013467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.916407563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6796 0.3954 -1.8595 2.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4486 -102.1836 -97.6097 0.8859 7.5867 -1.4420

JOB |

Energies

Energy Value Units
SCF Done: -690.916506576 Eh
Zero-point correction 0.375256 Eh
Thermal correction to Energy 0.394106 Eh
Thermal correction to Enthalpy 0.395050 Eh
Thermal correction to Gibbs Free Energy 0.329398 Eh
Sum of electronic and zero-point Energies -690.541251 Eh
Sum of electronic and thermal Energies -690.522400 Eh
Sum of electronic and thermal Enthalpies -690.521456 Eh
Sum of electronic and thermal Free Energies -690.587108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7855 -0.1340 -1.7972 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3673 -102.9484 -98.0380 -0.0282 -5.9903 1.0254

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